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<p class="MsoNormal"><span lang="EN-US">Dear Wien2k experts and users,<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">I was doing a antiferromagnetic calculation (LuFeO3 related P3 structure) using Wien2K 19.1 and confused by several questions. I would be very appreciated there is any suggestions. To be specific, some main parameters
are listed as below:<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">Normal spin-polarized calculation using runsp_lapw; RMT Lu2.2 Fe2.0 O1.4 (smallest NN-DIS is 3.47547); RKmax = 7, lmax = 10; emin = -12, Gmax = 12; Fe3d U=0.294Ry, J=0<o:p></o:p></span></p>
<p class="MsoListParagraph" style="margin-left:18.0pt;text-indent:-18.0pt;mso-list:l0 level1 lfo1">
<![if !supportLists]><span lang="EN-US"><span style="mso-list:Ignore">(a)<span style="font:7.0pt "Times New Roman"">
</span></span></span><![endif]><span lang="EN-US">Firstly I used GGA+U to run a full relaxation in VASP, and then used the CONTCAR (relaxed structure) to do scf calculations in Wien2K. The effective U values and spin order in Wien2K were set the same as those
in VASP. I selected charge convergence to 0.0001 but after about 11 iterations the charge distance started to fluctuates between 0.01 and 0.1. By now, 56 iterations has been done and :DIS = 0.0710826. I wonder if it is reasonable to only run scf in Wien2k
using output structure of VASP relaxation, or I need to do relaxation in Wien2K? What may be the reason to block the convergence?<o:p></o:p></span></p>
<p class="MsoListParagraph" style="margin-left:18.0pt;text-indent:-18.0pt;mso-list:l0 level1 lfo1">
<![if !supportLists]><span lang="EN-US"><span style="mso-list:Ignore">(b)<span style="font:7.0pt "Times New Roman"">
</span></span></span><![endif]><span lang="EN-US">When I turned to do a afm calculation, I put the NM structure (P-3) in the folder as struct_supergroup and invoked ‘x afminput’, a error happened:<o:p></o:p></span></p>
<p class="MsoListParagraph" style="margin-left:18.0pt"><span lang="EN-US">case.struct_supergroup present<o:p></o:p></span></p>
<p class="MsoListParagraph" style="margin-left:18.0pt"><span lang="EN-US">The super and subgroups are TRANSLATIONENGLEICH<o:p></o:p></span></p>
<p class="MsoListParagraph" style="margin-left:18.0pt"><span lang="EN-US">Found a symmetry operation:<o:p></o:p></span></p>
<p class="MsoListParagraph" style="margin-left:18.0pt"><span lang="EN-US">-1 0 0 0.00000<o:p></o:p></span></p>
<p class="MsoListParagraph" style="margin-left:18.0pt"><span lang="EN-US">0 -1 0 0.00000<o:p></o:p></span></p>
<p class="MsoListParagraph" style="margin-left:18.0pt"><span lang="EN-US">0 0 -1 0.00000<o:p></o:p></span></p>
<p class="MsoListParagraph" style="margin-left:18.0pt"><span lang="EN-US">rrot not found<o:p></o:p></span></p>
<p class="MsoListParagraph" style="margin-left:18.0pt;text-indent:0cm"><span lang="EN-US">(In my case, Fe spin-up and Fe spin-down can be exchanged by an inversion center so I think the symmetry operation seems right). I don’t know what the message ‘rrot not
found’ mean and how to correct it. <o:p></o:p></span></p>
<p class="MsoNormal" align="left" style="text-align:left;background:white"><span lang="EN-US" style="font-family:Courier;color:black">Could some one help me understand my problems please?<o:p></o:p></span></p>
<p class="MsoNormal" align="left" style="text-align:left;background:white"><span lang="EN-US" style="font-family:Courier;color:black">Thanks in advance.<o:p></o:p></span></p>
<p class="MsoNormal" align="left" style="text-align:left;background:white"><span lang="EN-US" style="font-family:Courier;color:black"><o:p> </o:p></span></p>
<p class="MsoNormal" align="left" style="text-align:left;background:white"><span lang="EN-US" style="font-family:Courier;color:black">Haozhi Sha<o:p></o:p></span></p>
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